[3-[[2-[[3-[2-acetyl-4-(butanoylamino)phenoxy]-2-hydroxypropyl]amino]-2-methylpropyl]amino]-2,2-dimethyl-3-oxopropyl] nitrate

C24H38N4O8 — CID 70380767

IUPAC[3-[[2-[[3-[2-acetyl-4-(butanoylamino)phenoxy]-2-hydroxypropyl]amino]-2-methylpropyl]amino]-2,2-dimethyl-3-oxopropyl] nitrate
SMILESCCCC(=O)Nc1ccc(OCC(O)CNC(C)(C)CNC(=O)C(C)(C)CO[N+](=O)[O-])c(C(C)=O)c1
InChIInChI=1S/C24H38N4O8/c1-7-8-21(31)27-17-9-10-20(19(11-17)16(2)29)35-13-18(30)12-26-24(5,6)14-25-22(32)23(3,4)15-36-28(33)34/h9-11,18,26,30H,7-8,12-15H2,1-6H3,(H,25,32)(H,27,31)
InChIKeyKCLIPJPMVWTGRT-UHFFFAOYSA-N
MW510.59 g/mol
LogP2.09
Rot. Bonds16

About [3-[[2-[[3-[2-acetyl-4-(butanoylamino)phenoxy]-2-hydroxypropyl]amino]-2-methylpropyl]amino]-2,2-dimethyl-3-oxopropyl] nitrate

[3-[[2-[[3-[2-acetyl-4-(butanoylamino)phenoxy]-2-hydroxypropyl]amino]-2-methylpropyl]amino]-2,2-dimethyl-3-oxopropyl] nitrate (PubChem CID 70380767) has the molecular formula C24H38N4O8 and a molecular weight of 510.59 g/mol. Its IUPAC name is [3-[[2-[[3-[2-acetyl-4-(butanoylamino)phenoxy]-2-hydroxypropyl]amino]-2-methylpropyl]amino]-2,2-dimethyl-3-oxopropyl] nitrate.

Molecular Properties

Compound Name[3-[[2-[[3-[2-acetyl-4-(butanoylamino)phenoxy]-2-hydroxypropyl]amino]-2-methylpropyl]amino]-2,2-dimethyl-3-oxopropyl] nitrate
PubChem CID70380767
Molecular FormulaC24H38N4O8
Molecular Weight510.59 g/mol
Exact Mass510.27
IUPAC Name[3-[[2-[[3-[2-acetyl-4-(butanoylamino)phenoxy]-2-hydroxypropyl]amino]-2-methylpropyl]amino]-2,2-dimethyl-3-oxopropyl] nitrate
SMILESCCCC(=O)Nc1ccc(OCC(O)CNC(C)(C)CNC(=O)C(C)(C)CO[N+](=O)[O-])c(C(C)=O)c1
InChIInChI=1S/C24H38N4O8/c1-7-8-21(31)27-17-9-10-20(19(11-17)16(2)29)35-13-18(30)12-26-24(5,6)14-25-22(32)23(3,4)15-36-28(33)34/h9-11,18,26,30H,7-8,12-15H2,1-6H3,(H,25,32)(H,27,31)
InChIKeyKCLIPJPMVWTGRT-UHFFFAOYSA-N
XLogP2.09
TPSA169.13 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.59
LogP ≤ 52.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[3-[[2-[[2-hydroxy-3-[(3-methyl-1,2-dihydrobenzimidazol-4-yl)oxy]propyl]amino]-2-methylpropyl]amino]-2,2-dimethyl-3-oxopropyl] nitrate
CID 70380503
N-[3-acetyl-4-(2-ethoxyethoxy)phenyl]butanamide
CID 75438927
[1-[2-acetyl-4-(butanoylamino)phenoxy]-3-[4-nitrooxybutanoyl(propan-2-yl)amino]propan-2-yl] formate
CID 143057595
3-[3-acetyl-4-[3-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-2-hydroxypropoxy]phenyl]-1,1-diethylurea;hydrochloride
CID 57369267
N-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(6-sulfanylidene-1H-pyridazin-3-yl)phenyl]butanamide
CID 21405179
N-[3-acetyl-4-[2-(4-bromophenoxy)ethoxy]phenyl]butanamide
CID 31471787
N-[3-acetyl-4-[(4-methylphenyl)methoxy]phenyl]butanamide
CID 31472185
N-[3-acetyl-4-[(2-chlorophenyl)methoxy]phenyl]butanamide
CID 31471763
N-[3-acetyl-4-[(4-bromophenyl)methoxy]phenyl]butanamide
CID 16545454
N-[3-acetyl-4-[2-(2-methylphenoxy)ethoxy]phenyl]butanamide
CID 52891638
N-[3-acetyl-4-[2-(cycloheptylamino)-2-oxoethoxy]phenyl]butanamide
CID 31471779
[5-[[2-[[2-hydroxy-3-[2-[2-(methylamino)-2-oxoethoxy]phenoxy]propyl]amino]-2-methylpropyl]amino]-5-oxopentyl] nitrate
CID 70399217

Frequently Asked Questions

What is the IUPAC name of [3-[[2-[[3-[2-acetyl-4-(butanoylamino)phenoxy]-2-hydroxypropyl]amino]-2-methylpropyl]amino]-2,2-dimethyl-3-oxopropyl] nitrate?
The IUPAC name of [3-[[2-[[3-[2-acetyl-4-(butanoylamino)phenoxy]-2-hydroxypropyl]amino]-2-methylpropyl]amino]-2,2-dimethyl-3-oxopropyl] nitrate (CID 70380767) is [3-[[2-[[3-[2-acetyl-4-(butanoylamino)phenoxy]-2-hydroxypropyl]amino]-2-methylpropyl]amino]-2,2-dimethyl-3-oxopropyl] nitrate.
What is the SMILES notation for [3-[[2-[[3-[2-acetyl-4-(butanoylamino)phenoxy]-2-hydroxypropyl]amino]-2-methylpropyl]amino]-2,2-dimethyl-3-oxopropyl] nitrate?
The canonical SMILES for [3-[[2-[[3-[2-acetyl-4-(butanoylamino)phenoxy]-2-hydroxypropyl]amino]-2-methylpropyl]amino]-2,2-dimethyl-3-oxopropyl] nitrate is CCCC(=O)Nc1ccc(OCC(O)CNC(C)(C)CNC(=O)C(C)(C)CO[N+](=O)[O-])c(C(C)=O)c1.
What is the InChIKey of [3-[[2-[[3-[2-acetyl-4-(butanoylamino)phenoxy]-2-hydroxypropyl]amino]-2-methylpropyl]amino]-2,2-dimethyl-3-oxopropyl] nitrate?
The InChIKey is KCLIPJPMVWTGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N4O8/c1-7-8-21(31)27-17-9-10-20(19(11-17)16(2)29)35-13-18(30)12-26-24(5,6)14-25-22(32)23(3,4)15-36-28(33)34/h9-11,18,26,30H,7-8,12-15H2,1-6H3,(H,25,32)(H,27,31).
What are the key properties of [3-[[2-[[3-[2-acetyl-4-(butanoylamino)phenoxy]-2-hydroxypropyl]amino]-2-methylpropyl]amino]-2,2-dimethyl-3-oxopropyl] nitrate?
[3-[[2-[[3-[2-acetyl-4-(butanoylamino)phenoxy]-2-hydroxypropyl]amino]-2-methylpropyl]amino]-2,2-dimethyl-3-oxopropyl] nitrate has a molecular weight of 510.59 g/mol, XLogP of 2.09, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-[[3-[2-acetyl-4-(butanoylamino)phenoxy]-2-hydroxypropyl]amino]-2-methylpropyl]amino]-2,2-dimethyl-3-oxopropyl] nitrate is sourced from PubChem (CID 70380767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).